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CHEMBRIDGE-ZINC02896686

 MMsINC code: MMs00737964
Type: Neutral
Formula: C16H27NO2
SMILES:   O(CCOCCN(CC)CC)c1cc(ccc1C)C
InChI:   InChI=1/C16H27NO2/c1-5-17(6-2)9-10-18-11-12-19-16-13-14(3)7-8-15(16)4/h7-8,13H,5-6,9-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -2.7646  SlogP: 3.04064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138444  Sterimol/B1: 3.93537  Sterimol/B2: 4.48311  Sterimol/B3: 5.07876
  Sterimol/B4: 5.21867  Sterimol/L: 15.9901 
 
 Surface and Volume Properties
  Accessible surface: 584.357  Positive charged surface: 442.064  Negative charged surface: 142.293  Volume: 295.375
  Hydrophobic surface: 541.052  Hydrophilic surface: 43.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00737965
CHEMBRIDGE-ZINC02896686